Vibrational Frequencies calculated at CBS-Q
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3303 |
3303 |
1.73 |
|
|
|
| 2 |
A1 |
2946 |
2946 |
29.16 |
|
|
|
| 3 |
A1 |
1628 |
1628 |
52.61 |
|
|
|
| 4 |
A1 |
1389 |
1389 |
0.01 |
|
|
|
| 5 |
B1 |
839 |
839 |
83.13 |
|
|
|
| 6 |
B1 |
726 |
726 |
2.56 |
|
|
|
| 7 |
B2 |
3373 |
3373 |
0.59 |
|
|
|
| 8 |
B2 |
977 |
977 |
61.56 |
|
|
|
| 9 |
B2 |
493 |
493 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7837.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7837.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.